4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine

C12H11ClN4O3 — CID 80873875

IUPAC4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
SMILESCNc1ncc(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11ClN4O3/c1-7-6-15-12(14-2)16-11(7)20-10-5-8(13)3-4-9(10)17(18)19/h3-6H,1-2H3,(H,14,15,16)
InChIKeyUAMHZCQNSUIEEB-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.18
Rot. Bonds4

About 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine

4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine (PubChem CID 80873875) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
PubChem CID80873875
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
SMILESCNc1ncc(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11ClN4O3/c1-7-6-15-12(14-2)16-11(7)20-10-5-8(13)3-4-9(10)17(18)19/h3-6H,1-2H3,(H,14,15,16)
InChIKeyUAMHZCQNSUIEEB-UHFFFAOYSA-N
XLogP3.18
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80872739
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80880446
5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80875623
4-(4-ethyl-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80871267
5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80871950
N-ethyl-5-methyl-4-(5-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80879033
6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80873099
4-(5-chloro-2-nitrophenoxy)-N-methylaniline
CID 115471949
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
2-chloro-4-(4,5-dichloro-2-nitrophenoxy)-5-methylpyrimidine
CID 107499651
5-fluoro-N-methyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875822
4-(5-bromo-2-chlorophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80878835

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine (CID 80873875) is 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine is CNc1ncc(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine?
The InChIKey is UAMHZCQNSUIEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7-6-15-12(14-2)16-11(7)20-10-5-8(13)3-4-9(10)17(18)19/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine?
4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine has a molecular weight of 294.70 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine is sourced from PubChem (CID 80873875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).